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- ChemComp-DGB: (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DGB
NameName: (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
Synonyms: FK-866

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Chemical information

Composition
Formula: C24H29N3O2 / Number of atoms: 58 / Formula weight: 391.506 / Formal charge: 0
Others

2g97

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DGB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2G97
History
Create componentMar 9, 2006
Modify descriptorJun 4, 2011
Modify nameOct 31, 2016
Modify value orderOct 31, 2016
Other modificationOct 31, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(/C=C/c1cccnc1)NCCCCC2CCN(CC2)C(=O)c3ccccc3
CACTVS 3.385O=C(NCCCCC1CCN(CC1)C(=O)c2ccccc2)C=Cc3cccnc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3cccnc3

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SMILES CANONICAL

CACTVS 3.385O=C(NCCCCC1CCN(CC1)C(=O)c2ccccc2)\C=C\c3cccnc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)/C=C/c3cccnc3

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InChI

InChI 1.03InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+

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InChIKey

InChI 1.03KPBNHDGDUADAGP-VAWYXSNFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
OpenEye OEToolkits 1.7.6(E)-N-[4-[1-(phenylcarbonyl)piperidin-4-yl]butyl]-3-pyridin-3-yl-prop-2-enamide

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PDB entries

Showing all 4 items

PDB-2g97:
Crystal Structure of Visfatin/Pre-B Cell Colony Enhancing Factor 1/Nicotinamide Phosphoribosyltransferase In Complex with the Specific Inhibitor FK-866

PDB-2gvj:
Crystal Structure of Human NMPRTase in complex with FK866

PDB-4o1b:
The crystal structure of a mutant NAMPT (G217R) in complex with an inhibitor APO866

PDB-4o1d:
Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors

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